CID 3015937

1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₄H₄N₂O₂

SMILES

C1=C(C=NN1)C(=O)O

InChI

InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)

InChIKey

IMBBXSASDSZJSX-UHFFFAOYSA-N

Compound name

1H-pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 5443
Patents: 112.027275 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	113.03455	118.8
[M+Na]+	135.01649	127.3
[M-H]-	111.02000	117.4
[M+NH4]+	130.06110	138.9
[M+K]+	150.99043	125.8
[M+H-H2O]+	95.024535	112.6
[M+HCOO]-	157.02548	139.7
[M+CH3COO]-	171.04113	160.4
[M+Na-2H]-	133.00194	124.9
[M]+	112.02673	116.2
[M]-	112.02782	116.2

Literature stripe

literature stripe

Patent stripe

patents stripe